2-{[(3,5-dimethyladamantan-1-yl)oxy]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 641536
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c12nc([nH]c1CCCNC2=O)COC12CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)COC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H29N3O2/c1-18-6-13-7-19(2,10-18)12-20(8-13,11-18)25-9-15-22-14-4-3-5-21-17(24)16(14)23-15/h13H,3-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: FKWTWVGCRPCUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethyladamantan-1-yl)oxy]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{[(3,5-dimethyladamantan-1-yl)oxy]methyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{[(3,5-dimethyl-1-adamantyl)oxy]methyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.504273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2031312
• LogD (pH = 7.4): 2.1752152
• Log P: 2.203937
• 摩尔折射率: 96.0191 cm^3
• 极化性: 37.229828 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.48
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3